N-[[1-(furan-3-carbonyl)piperidin-4-yl]methyl]-N'-(2-methyl-4-nitrophenyl)oxamide

C20H22N4O6 — CID 90521979

IUPACN-[[1-(furan-3-carbonyl)piperidin-4-yl]methyl]-N'-(2-methyl-4-nitrophenyl)oxamide
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)C(=O)NCC1CCN(C(=O)c2ccoc2)CC1
InChIInChI=1S/C20H22N4O6/c1-13-10-16(24(28)29)2-3-17(13)22-19(26)18(25)21-11-14-4-7-23(8-5-14)20(27)15-6-9-30-12-15/h2-3,6,9-10,12,14H,4-5,7-8,11H2,1H3,(H,21,25)(H,22,26)
InChIKeyIPQZUGMFYGSFIR-UHFFFAOYSA-N
MW414.42 g/mol
LogP2.10
Rot. Bonds5

About N-[[1-(furan-3-carbonyl)piperidin-4-yl]methyl]-N'-(2-methyl-4-nitrophenyl)oxamide

N-[[1-(furan-3-carbonyl)piperidin-4-yl]methyl]-N'-(2-methyl-4-nitrophenyl)oxamide (PubChem CID 90521979) has the molecular formula C20H22N4O6 and a molecular weight of 414.42 g/mol. Its IUPAC name is N-[[1-(furan-3-carbonyl)piperidin-4-yl]methyl]-N'-(2-methyl-4-nitrophenyl)oxamide.

Molecular Properties

Compound NameN-[[1-(furan-3-carbonyl)piperidin-4-yl]methyl]-N'-(2-methyl-4-nitrophenyl)oxamide
PubChem CID90521979
Molecular FormulaC20H22N4O6
Molecular Weight414.42 g/mol
Exact Mass414.15
IUPAC NameN-[[1-(furan-3-carbonyl)piperidin-4-yl]methyl]-N'-(2-methyl-4-nitrophenyl)oxamide
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)C(=O)NCC1CCN(C(=O)c2ccoc2)CC1
InChIInChI=1S/C20H22N4O6/c1-13-10-16(24(28)29)2-3-17(13)22-19(26)18(25)21-11-14-4-7-23(8-5-14)20(27)15-6-9-30-12-15/h2-3,6,9-10,12,14H,4-5,7-8,11H2,1H3,(H,21,25)(H,22,26)
InChIKeyIPQZUGMFYGSFIR-UHFFFAOYSA-N
XLogP2.10
TPSA134.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-(2-methyl-4-nitrophenyl)-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]oxamide
CID 90521019
N-[[1-(furan-3-carbonyl)piperidin-4-yl]methyl]-4-nitrobenzamide
CID 90521763
N'-(2-methyl-4-nitrophenyl)-N-[[1-(thiolan-3-yl)piperidin-4-yl]methyl]oxamide
CID 121109828
N-[[1-(furan-3-carbonyl)piperidin-4-yl]methyl]-N'-(3-methylphenyl)oxamide
CID 90521938
N-[[1-(4-nitrobenzoyl)piperidin-4-yl]methyl]-N'-phenyloxamide
CID 3126779
(3R)-1-(furan-3-carbonyl)-N-(2-methyl-5-nitrophenyl)piperidine-3-carboxamide
CID 30804053
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[1-(furan-3-carbonyl)piperidin-4-yl]methyl]oxamide
CID 90521977
1-(furan-3-carbonyl)-N-(4-nitrophenyl)piperidine-4-carboxamide
CID 35706548
N-[[1-(furan-3-carbonyl)piperidin-4-yl]methyl]-N'-(furan-2-ylmethyl)oxamide
CID 90521933
N'-(2-methyl-4-nitrophenyl)-N-(2-morpholin-4-ylethyl)oxamide
CID 18588868
1-[[1-(furan-3-carbonyl)piperidin-4-yl]methyl]-3-propylurea
CID 90522000
N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-1-(furan-3-carbonyl)piperidine-4-carboxamide
CID 35710271

Frequently Asked Questions

What is the IUPAC name of N-[[1-(furan-3-carbonyl)piperidin-4-yl]methyl]-N'-(2-methyl-4-nitrophenyl)oxamide?
The IUPAC name of N-[[1-(furan-3-carbonyl)piperidin-4-yl]methyl]-N'-(2-methyl-4-nitrophenyl)oxamide (CID 90521979) is N-[[1-(furan-3-carbonyl)piperidin-4-yl]methyl]-N'-(2-methyl-4-nitrophenyl)oxamide.
What is the SMILES notation for N-[[1-(furan-3-carbonyl)piperidin-4-yl]methyl]-N'-(2-methyl-4-nitrophenyl)oxamide?
The canonical SMILES for N-[[1-(furan-3-carbonyl)piperidin-4-yl]methyl]-N'-(2-methyl-4-nitrophenyl)oxamide is Cc1cc([N+](=O)[O-])ccc1NC(=O)C(=O)NCC1CCN(C(=O)c2ccoc2)CC1.
What is the InChIKey of N-[[1-(furan-3-carbonyl)piperidin-4-yl]methyl]-N'-(2-methyl-4-nitrophenyl)oxamide?
The InChIKey is IPQZUGMFYGSFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O6/c1-13-10-16(24(28)29)2-3-17(13)22-19(26)18(25)21-11-14-4-7-23(8-5-14)20(27)15-6-9-30-12-15/h2-3,6,9-10,12,14H,4-5,7-8,11H2,1H3,(H,21,25)(H,22,26).
What are the key properties of N-[[1-(furan-3-carbonyl)piperidin-4-yl]methyl]-N'-(2-methyl-4-nitrophenyl)oxamide?
N-[[1-(furan-3-carbonyl)piperidin-4-yl]methyl]-N'-(2-methyl-4-nitrophenyl)oxamide has a molecular weight of 414.42 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(furan-3-carbonyl)piperidin-4-yl]methyl]-N'-(2-methyl-4-nitrophenyl)oxamide is sourced from PubChem (CID 90521979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).